KEGG   COMPOUND: C22668
Entry
C22668                      Compound                               
Name
Colibactin
Formula
C37H38N8O7S2
Exact mass
770.2305
Mol weight
770.88
Structure
Pathway
map01054  Nonribosomal peptide structures
Other DBs
PubChem: 497620027
LinkDB
KCF data

ATOM        54
            1   C5a C    18.6494  -14.1614
            2   C5a C    19.8411  -14.8624
            3   C8y C    17.4577  -14.8624
            4   N5x N    16.1959  -14.3016
            5   C8y C    15.2145  -15.3531
            6   C8x C    15.9155  -16.5448
            7   S2x S    17.3175  -16.2644
            8   C5a C    14.0228  -14.6521
            9   O5a O    14.0228  -13.2501
            10  C8y C    21.0328  -14.1614
            11  O5a O    18.6494  -12.7594
            12  O5a O    19.8411  -16.2644
            13  N5x N    22.2946  -14.7222
            14  C8y C    23.2059  -13.7408
            15  S2x S    22.5750  -12.5491
            16  C8x C    21.1730  -12.8295
            17  C1b C    24.4678  -14.4418
            18  N1b N    25.6595  -13.7408
            19  C5a C    26.9213  -14.4418
            20  O5a O    28.1130  -13.7408
            21  C1b C    26.9213  -15.8438
            22  C2y C    28.1130  -16.5448
            23  C1z C    28.2532  -17.9468
            24  N1x N    29.6552  -18.2272
            25  C5x C    30.3562  -17.0355
            26  C2y C    29.3748  -15.9840
            27  C1x C    26.9213  -18.2973
            28  C1x C    28.2532  -19.3488
            29  O5x O    31.7582  -16.8953
            30  C2y C    29.6552  -14.6521
            31  N2x N    30.9170  -14.0913
            32  C1y C    30.7768  -12.6893
            33  C1x C    29.4449  -12.4089
            34  C1x C    28.8140  -13.6006
            35  C1a C    31.8283  -11.7780
            36  C1b C    12.8311  -15.3531
            37  N1b N    11.6394  -14.6521
            38  C5a C    10.4477  -15.3531
            39  O5a O     9.2560  -14.6521
            40  C1b C    10.4477  -16.7551
            41  C2y C     9.2560  -17.4561
            42  C2y C     7.9942  -16.8953
            43  C5x C     7.0829  -17.8767
            44  N1x N     7.7138  -19.0684
            45  C1z C     9.1158  -18.7880
            46  C1x C     9.4663  -20.1900
            47  C1x C    10.4477  -19.1385
            48  O5x O     5.6808  -17.7365
            49  C2y C     7.7138  -15.4933
            50  C1x C     8.6251  -14.4418
            51  C1x C     7.9241  -13.1800
            52  C1y C     6.5220  -13.5305
            53  N2x N     6.3818  -14.9325
            54  C1a C     5.4705  -12.5491
BOND        61
            1     1   2 1
            2     1   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     3   7 1
            8     5   8 1
            9     8   9 2
            10    2  10 1
            11    1  11 2
            12    2  12 2
            13   10  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 1
            17   10  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   19  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   22  26 2
            29   23  27 1
            30   23  28 1
            31   27  28 1
            32   25  29 2
            33   26  30 1
            34   30  31 2
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   30  34 1
            39   32  35 1 #Down
            40    8  36 1
            41   36  37 1
            42   37  38 1
            43   38  39 2
            44   38  40 1
            45   40  41 1
            46   41  42 2
            47   42  43 1
            48   43  44 1
            49   44  45 1
            50   41  45 1
            51   45  46 1
            52   45  47 1
            53   46  47 1
            54   43  48 2
            55   42  49 1
            56   49  50 1
            57   50  51 1
            58   51  52 1
            59   52  53 1
            60   49  53 2
            61   52  54 1 #Up

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